MMsINC Database Search


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MMsINC code: MMs02501055

Type: Neutral
Formula: C₁₃H₁₆N₄O₅

SMILES:

OC1C(O)C(n2c3N(C)C(=O)N(C)C(=O)c3nc2)C=C1CO

InChI:

InChI=1/C13H16N4O5/c1-15-11-8(12(21)16(2)13(15)22)14-5-17(11)7-3-6(4-18)9(19)10(7)20/h3,5,7,9-10,18-20H,4H2,1-2H3/t7-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0632 kcal/mol

Physical Properties
Molecular Weight: 308.294 g/mol	logS: -0.74496	SlogP: -1.1844	Reactive groups: 0

Topological Properties
Globularity: 0.12415	Sterimol/B1: 2.2855	Sterimol/B2: 4.12433	Sterimol/B3: 4.52238
Sterimol/B4: 6.44097	Sterimol/L: 14.2203

Surface and Volume Properties
Accessible surface: 497.124	Positive charged surface: 377.866	Negative charged surface: 119.258	Volume: 264.25
Hydrophobic surface: 264.48	Hydrophilic surface: 232.644

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.